BioLiP

PDB

BioLiP

PDB CCD ID:

MUN

Number of entries in BioLiP:

Chemical formula:

C14 H26 O4

InChI:

InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h9-10,13,15-16H,2-8,11-12H2,1H3/b10-9+/t13-/m0/s1

InChIKey:

INMIULFREHIAOX-LXKVQUBZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCCCCC=CC(=O)OCC(CO)O
OpenEye OEToolkits 2.0.6	CCCCCCCC/C=C/C(=O)OC[C@H](CO)O
CACTVS 3.385	CCCCCCCCC=CC(=O)OC[CH](O)CO
CACTVS 3.385	CCCCCCCC/C=C/C(=O)OC[C@@H](O)CO

Name:

[(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-undec-2-enoate;
MONOUNDECENOIN

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).